ACCESSION: MSBNK-LCSB-LU071804
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 718
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8518
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Atrazine
CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄ClN₅
CH$EXACT_MASS: 215.0938
CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1912-24-9
CH$LINK: CHEBI 15930
CH$LINK: KEGG C06551
CH$LINK: PUBCHEM CID:2256
CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2169

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.364 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8998453.3125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00dj-6900000000-90e8372f9af5b44c47a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -8.96
  61.9792 CHClN+ 1 61.9792 -0.51
  68.0243 C2H2N3+ 1 68.0243 -0.28
  71.0603 C3H7N2+ 1 71.0604 -0.4
  74.0964 C4H12N+ 1 74.0964 -0.92
  79.0058 CH4ClN2+ 1 79.0058 0.05
  85.0761 C4H9N2+ 1 85.076 0.61
  90.0105 C3H5ClN+ 1 90.0105 0.27
  96.0556 C4H6N3+ 1 96.0556 0.05
  104.001 C2H3ClN3+ 1 104.001 0.03
  107.037 C3H8ClN2+ 1 107.0371 -0.03
  110.0462 C3H4N5+ 1 110.0461 0.44
  121.0526 C4H10ClN2+ 2 121.0527 -0.84
  132.0323 C4H7ClN3+ 2 132.0323 0.27
  138.0775 C5H8N5+ 2 138.0774 0.26
  138.1027 C7H12N3+ 1 138.1026 0.66
  146.0228 C3H5ClN5+ 1 146.0228 0.11
  172.0387 C5H7ClN5+ 1 172.0384 1.69
  174.0542 C5H9ClN5+ 1 174.0541 0.3
  180.1244 C8H14N5+ 1 180.1244 0.43
  188.0701 C6H11ClN5+ 1 188.0697 1.64
  216.1011 C8H15ClN5+ 1 216.101 0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0022 11956.7 5
  61.9792 31484.4 14
  68.0243 596165.1 271
  71.0603 354829.1 161
  74.0964 4160.5 1
  79.0058 1099437.4 500
  85.0761 22955.4 10
  90.0105 48940 22
  96.0556 1545419.1 703
  104.001 1146884.8 522
  107.037 7897.7 3
  110.0462 123222.2 56
  121.0526 3088.5 1
  132.0323 899581.8 409
  138.0775 246644.5 112
  138.1027 24417.7 11
  146.0228 687094.4 312
  172.0387 5692.8 2
  174.0542 2193859 999
  180.1244 12718.9 5
  188.0701 7470.5 3
  216.1011 147225.7 67
//